[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate

C56H71N7O6 — CID 70690285

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C56H71N7O6/c1-5-38-35-61-29-24-40(38)31-51(61)55(45-22-26-57-49-20-18-43(66-3)33-47(45)49)68-53(64)16-12-8-7-11-15-42-37-63(60-59-42)28-14-10-9-13-17-54(65)69-56(52-32-41-25-30-62(52)36-39(41)6-2)46-23-27-58-50-21-19-44(67-4)34-48(46)50/h5-6,18-23,26-27,33-34,37-41,51-52,55-56H,1-2,7-17,24-25,28-32,35-36H2,3-4H3/t38-,39-,40-,41-,51-,52-,55+,56+/m0/s1
InChIKeyWVEOBPSYAJIWOE-LQRBVVCKSA-N
MW938.23 g/mol
LogP10.20
Rot. Bonds24

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate (PubChem CID 70690285) has the molecular formula C56H71N7O6 and a molecular weight of 938.23 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate
PubChem CID70690285
Molecular FormulaC56H71N7O6
Molecular Weight938.23 g/mol
Exact Mass937.55
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C56H71N7O6/c1-5-38-35-61-29-24-40(38)31-51(61)55(45-22-26-57-49-20-18-43(66-3)33-47(45)49)68-53(64)16-12-8-7-11-15-42-37-63(60-59-42)28-14-10-9-13-17-54(65)69-56(52-32-41-25-30-62(52)36-39(41)6-2)46-23-27-58-50-21-19-44(67-4)34-48(46)50/h5-6,18-23,26-27,33-34,37-41,51-52,55-56H,1-2,7-17,24-25,28-32,35-36H2,3-4H3/t38-,39-,40-,41-,51-,52-,55+,56+/m0/s1
InChIKeyWVEOBPSYAJIWOE-LQRBVVCKSA-N
XLogP10.20
TPSA134.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.23
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate (CID 70690285) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate?
The InChIKey is WVEOBPSYAJIWOE-LQRBVVCKSA-N. The full InChI is InChI=1S/C56H71N7O6/c1-5-38-35-61-29-24-40(38)31-51(61)55(45-22-26-57-49-20-18-43(66-3)33-47(45)49)68-53(64)16-12-8-7-11-15-42-37-63(60-59-42)28-14-10-9-13-17-54(65)69-56(52-32-41-25-30-62(52)36-39(41)6-2)46-23-27-58-50-21-19-44(67-4)34-48(46)50/h5-6,18-23,26-27,33-34,37-41,51-52,55-56H,1-2,7-17,24-25,28-32,35-36H2,3-4H3/t38-,39-,40-,41-,51-,52-,55+,56+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate has a molecular weight of 938.23 g/mol, XLogP of 10.20, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate is sourced from PubChem (CID 70690285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).